7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid

C9H11NO6 — CID 142795835

IUPAC7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid
SMILESO=C(O)C1C(=O)CC2COCC1N2C(=O)O
InChIInChI=1S/C9H11NO6/c11-6-1-4-2-16-3-5(7(6)8(12)13)10(4)9(14)15/h4-5,7H,1-3H2,(H,12,13)(H,14,15)
InChIKeyRZHWDIRBMUIJAQ-UHFFFAOYSA-N
MW229.19 g/mol
LogP-0.59
Rot. Bonds1

About 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid

7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid (PubChem CID 142795835) has the molecular formula C9H11NO6 and a molecular weight of 229.19 g/mol. Its IUPAC name is 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid.

Molecular Properties

Compound Name7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid
PubChem CID142795835
Molecular FormulaC9H11NO6
Molecular Weight229.19 g/mol
Exact Mass229.06
IUPAC Name7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid
SMILESO=C(O)C1C(=O)CC2COCC1N2C(=O)O
InChIInChI=1S/C9H11NO6/c11-6-1-4-2-16-3-5(7(6)8(12)13)10(4)9(14)15/h4-5,7H,1-3H2,(H,12,13)(H,14,15)
InChIKeyRZHWDIRBMUIJAQ-UHFFFAOYSA-N
XLogP-0.59
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

9-Azabicyclo[3.3.1]nonane-6,8-dicarboxylic acid, 9-methyl-7-oxo-3-oxa-, diethyl ester
CID 536042
9-Methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylic acid methyl ester
CID 69618909
methyl (5S)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate
CID 69618910
9-(tert-Butyl) 6-methyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylate
CID 117697690
7-(2-Methoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 141722309
6-Acetyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 141722310
9-Boc-3-oxa-9-aza-bicyclo[3.3.1]nonane-7-acetic acid
CID 74788382
6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid
CID 117273497
endo-9-Boc-3-oxa-9-aza-bicyclo-[3.3.1]nonane-7-acetic acid
CID 117275877
Exo-9-boc-3-oxa-9-aza-bicyclo[3.3.1]nonane-7-aceticacid
CID 126969586
methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate
CID 131859571

Frequently Asked Questions

What is the IUPAC name of 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid?
The IUPAC name of 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid (CID 142795835) is 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid.
What is the SMILES notation for 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid?
The canonical SMILES for 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid is O=C(O)C1C(=O)CC2COCC1N2C(=O)O.
What is the InChIKey of 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid?
The InChIKey is RZHWDIRBMUIJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6/c11-6-1-4-2-16-3-5(7(6)8(12)13)10(4)9(14)15/h4-5,7H,1-3H2,(H,12,13)(H,14,15).
What are the key properties of 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid?
7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid has a molecular weight of 229.19 g/mol, XLogP of -0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid is sourced from PubChem (CID 142795835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).